8IAV

Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with fructose 1,6-bisphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPRING-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	C 1 2 1
Unit cell lengths	217.032, 86.789, 129.857
Unit cell angles	90.00, 103.22, 90.00

Refinement procedure

Resolution	47.690 - 2.590
R-factor	0.23704
Rwork	0.234
R-free	0.29776
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.493
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.690	47.690	2.750
High resolution limit [Å]	2.590	7.690	2.590
Rmerge	0.050	0.024	0.954
Rmeas	0.056	0.027	1.060
Number of reflections	72422	2861	11579
<I/σ(I)>	18.21
Completeness [%]	99.2
Redundancy	5.19
CC(1/2)	0.999	0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	9%PEG3350,150mM NH4Cl, 10mM Na HEPES HCl pH7.5, 75mM NaCl, 10mM MgCl2, 50mM KCl, 10mM FBP